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PUBCHEM-ZINC04097501

 MMsINC code: MMs03090455
Type: Neutral
Formula: C8H16NO2+
SMILES:   OC(=O)C1[N+](CCCC1)(C)C
InChI:   InChI=1/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=68.3993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: -0.10804  SlogP: 0.6999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342472  Sterimol/B1: 2.49395  Sterimol/B2: 2.55724  Sterimol/B3: 4.01037
  Sterimol/B4: 5.8469  Sterimol/L: 9.60228 
 
 Surface and Volume Properties
  Accessible surface: 331.663  Positive charged surface: 274.559  Negative charged surface: 57.1039  Volume: 159.875
  Hydrophobic surface: 219.562  Hydrophilic surface: 112.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.